(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide

About (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 135253578) has the molecular formula C28H24F3N5O and a molecular weight of 503.53 g/mol. Its IUPAC name is (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name	(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID	135253578
Molecular Formula	C28H24F3N5O
Molecular Weight	503.53 g/mol
Exact Mass	503.19
IUPAC Name	(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide
SMILES	CN(C)C/C=C/C(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc5c4C=CC5)c3c2)cc(C(F)(F)F)c1
InChI	InChI=1S/C28H24F3N5O/c1-36(2)10-4-7-26(37)35-20-12-17(11-19(14-20)28(29,30)31)18-13-23-24(16-34-27(23)33-15-18)21-8-9-32-25-6-3-5-22(21)25/h3-5,7-9,11-16H,6,10H2,1-2H3,(H,33,34)(H,35,37)/b7-4+
InChIKey	IDBQSOARUWOPCT-QPJJXVBHSA-N
XLogP	5.94
TPSA	73.91 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide (CID 135253578) is (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc5c4C=CC5)c3c2)cc(C(F)(F)F)c1.

What is the InChIKey of (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is IDBQSOARUWOPCT-QPJJXVBHSA-N. The full InChI is InChI=1S/C28H24F3N5O/c1-36(2)10-4-7-26(37)35-20-12-17(11-19(14-20)28(29,30)31)18-13-23-24(16-34-27(23)33-15-18)21-8-9-32-25-6-3-5-22(21)25/h3-5,7-9,11-16H,6,10H2,1-2H3,(H,33,34)(H,35,37)/b7-4+.

What are the key properties of (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 503.53 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 135253578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).